N-[6-chloro-1-[3-(3-fluoro-4-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide

C24H21ClFN3O4 — CID 174323826

About N-[6-chloro-1-[3-(3-fluoro-4-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide

N-[6-chloro-1-[3-(3-fluoro-4-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide (PubChem CID 174323826) has the molecular formula C24H21ClFN3O4 and a molecular weight of 469.90 g/mol. Its IUPAC name is N-[6-chloro-1-[3-(3-fluoro-4-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide.

Molecular Properties

• Compound Name: N-[6-chloro-1-[3-(3-fluoro-4-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide
• PubChem CID: 174323826
• Molecular Formula: C24H21ClFN3O4
• Molecular Weight: 469.90 g/mol
• Exact Mass: 469.12
• IUPAC Name: N-[6-chloro-1-[3-(3-fluoro-4-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide
• SMILES: Cc1ccc(CCC(=O)Nc2c(Cl)n(CC#Cc3ccc(O)c(F)c3)c(=O)n(C)c2=O)cc1
• InChI: InChI=1S/C24H21ClFN3O4/c1-15-5-7-16(8-6-15)10-12-20(31)27-21-22(25)29(24(33)28(2)23(21)32)13-3-4-17-9-11-19(30)18(26)14-17/h5-9,11,14,30H,10,12-13H2,1-2H3,(H,27,31)
• InChIKey: BFGOJLFQJBWZHV-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 93.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.90
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-1-[3-(3-fluoro-4-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide?

The IUPAC name of N-[6-chloro-1-[3-(3-fluoro-4-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide (CID 174323826) is N-[6-chloro-1-[3-(3-fluoro-4-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide.

What is the SMILES notation for N-[6-chloro-1-[3-(3-fluoro-4-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide?

The canonical SMILES for N-[6-chloro-1-[3-(3-fluoro-4-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide is Cc1ccc(CCC(=O)Nc2c(Cl)n(CC#Cc3ccc(O)c(F)c3)c(=O)n(C)c2=O)cc1.

What is the InChIKey of N-[6-chloro-1-[3-(3-fluoro-4-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide?

The InChIKey is BFGOJLFQJBWZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O4/c1-15-5-7-16(8-6-15)10-12-20(31)27-21-22(25)29(24(33)28(2)23(21)32)13-3-4-17-9-11-19(30)18(26)14-17/h5-9,11,14,30H,10,12-13H2,1-2H3,(H,27,31).

What are the key properties of N-[6-chloro-1-[3-(3-fluoro-4-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide?

N-[6-chloro-1-[3-(3-fluoro-4-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide has a molecular weight of 469.90 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-chloro-1-[3-(3-fluoro-4-hydroxyphenyl)prop-2-ynyl]-3-methyl-2,4-dioxopyrimidin-5-yl]-3-(4-methylphenyl)propanamide is sourced from PubChem (CID 174323826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).